[1-[4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]phenyl]triazol-4-yl]methanol

ID: ALA5283095

Chembl Id: CHEMBL5283095

Max Phase: Preclinical

Molecular Formula: C15H10N6O4S

Molecular Weight: 370.35

Associated Items:

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1ccc(Sc2ccc(-n3cc(CO)nn3)cc2)c2nonc12

Standard InChI:  InChI=1S/C15H10N6O4S/c22-8-9-7-20(19-16-9)10-1-3-11(4-2-10)26-13-6-5-12(21(23)24)14-15(13)18-25-17-14/h1-7,22H,8H2

Standard InChI Key:  CIUZRNJHADWHPJ-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5283095

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Associated Targets(non-human)

Influenza A virus (11224 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 370.35Molecular Weight (Monoisotopic): 370.0484AlogP: 2.36#Rotatable Bonds: 5
Polar Surface Area: 133.00Molecular Species: NEUTRALHBA: 10HBD: 1
#RO5 Violations: 0HBA (Lipinski): 10HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: 13.83CX Basic pKa: CX LogP: 2.47CX LogD: 2.47
Aromatic Rings: 4Heavy Atoms: 26QED Weighted: 0.41Np Likeness Score: -2.07

References

1. Mancini RS, Barden CJ, Weaver DF, Reed MA..  (2021)  Furazans in Medicinal Chemistry.,  64  (4.0): [PMID:33569941] [10.1021/acs.jmedchem.0c01901]

Source